3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol

• ChemBase ID: 40486
• Molecular Formular: C7H9F3N2O
• Molecular Mass: 194.1543696
• Monoisotopic Mass: 194.06669758
• SMILES: c1(n[nH]cc1CCCO)C(F)(F)F
• Canonical SMILES: OCCCc1c[nH]nc1C(F)(F)F
• InChI: InChI=1S/C7H9F3N2O/c8-7(9,10)6-5(2-1-3-13)4-11-12-6/h4,13H,1-3H2,(H,11,12)
• InChIKey: MAJMCQXRRMHIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
• IUPAC Traditional name: 3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
• Synonyms: 3-[3-(Trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol; 3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol

Database IDs

• CAS Number: 169213-78-9
• MDL Number: MFCD00794530
• PubChem SID: 162045249
• PubChem CID: 2763521

CALCULATED PROPERTIES

• Acid pKa: 15.0190735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5070071
• LogD (pH = 7.4): 1.5070087
• Log P: 1.5070087
• Molar Refractivity: 41.519 cm^3
• Polarizability: 14.611166 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C
• Hydrophobicity(logP): 0.856

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%